4-[2-[bis[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]phenol

C24H25Br2NO3 — CID 54261820

IUPAC4-[2-[bis[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]phenol
SMILESOc1ccc(CCN(CC(O)c2cccc(Br)c2)CC(O)c2cccc(Br)c2)cc1
InChIInChI=1S/C24H25Br2NO3/c25-20-5-1-3-18(13-20)23(29)15-27(12-11-17-7-9-22(28)10-8-17)16-24(30)19-4-2-6-21(26)14-19/h1-10,13-14,23-24,28-30H,11-12,15-16H2
InChIKeyREBBIHQAPUIWRM-UHFFFAOYSA-N
MW535.28 g/mol
LogP5.23
Rot. Bonds9

About 4-[2-[bis[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]phenol

4-[2-[bis[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]phenol (PubChem CID 54261820) has the molecular formula C24H25Br2NO3 and a molecular weight of 535.28 g/mol. Its IUPAC name is 4-[2-[bis[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[bis[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]phenol
PubChem CID54261820
Molecular FormulaC24H25Br2NO3
Molecular Weight535.28 g/mol
Exact Mass533.02
IUPAC Name4-[2-[bis[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]phenol
SMILESOc1ccc(CCN(CC(O)c2cccc(Br)c2)CC(O)c2cccc(Br)c2)cc1
InChIInChI=1S/C24H25Br2NO3/c25-20-5-1-3-18(13-20)23(29)15-27(12-11-17-7-9-22(28)10-8-17)16-24(30)19-4-2-6-21(26)14-19/h1-10,13-14,23-24,28-30H,11-12,15-16H2
InChIKeyREBBIHQAPUIWRM-UHFFFAOYSA-N
XLogP5.23
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.28
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[bis(2-hydroxyethyl)amino]-1-(3-bromophenyl)ethanol
CID 82216688
4-[2-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]phenol
CID 67873607
1-(3-bromophenyl)-2-(dipropylamino)ethanol
CID 82216690
(1R)-2-[benzyl-[2-(4-bromophenyl)ethyl]amino]-1-(3-chlorophenyl)ethanol
CID 24822638
(1R)-2-[benzyl(propyl)amino]-1-(3-bromophenyl)ethanol
CID 52535526
1-(3-bromophenyl)-3-[methyl(2-phenylethyl)amino]propan-1-ol
CID 65486726
4-[2-(3-bromophenyl)-2-hydroxyethoxy]phenol
CID 117242764
1-(3-bromophenyl)-4-methylpentan-1-ol
CID 62608745
2-[2-(3-bromophenyl)-2-hydroxyethyl]sulfanylphenol
CID 141495071
1-(3-bromophenyl)-3-[(4-bromophenyl)methyl-methylamino]propan-1-ol
CID 63489449
4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]phenol
CID 81381238
[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamic acid
CID 69053548

Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[bis[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]phenol (CID 54261820) is 4-[2-[bis[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[bis[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[bis[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]phenol is Oc1ccc(CCN(CC(O)c2cccc(Br)c2)CC(O)c2cccc(Br)c2)cc1.
What is the InChIKey of 4-[2-[bis[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]phenol?
The InChIKey is REBBIHQAPUIWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Br2NO3/c25-20-5-1-3-18(13-20)23(29)15-27(12-11-17-7-9-22(28)10-8-17)16-24(30)19-4-2-6-21(26)14-19/h1-10,13-14,23-24,28-30H,11-12,15-16H2.
What are the key properties of 4-[2-[bis[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]phenol?
4-[2-[bis[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]phenol has a molecular weight of 535.28 g/mol, XLogP of 5.23, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis[2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]phenol is sourced from PubChem (CID 54261820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).